ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H42N2O5S — CID 23780797

IUPACethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(CCCCC)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C26H42N2O5S/c1-5-8-10-16-27(15-6-2)23(31)21-26-14-13-25(4,34-26)20(24(32)33-7-3)19(26)22(30)28(21)17-11-9-12-18-29/h6,19-21,29H,2,5,7-18H2,1,3-4H3/t19-,20+,21?,25-,26?/m0/s1
InChIKeyLSEFIEDLEYZBLL-VVQKTOLMSA-N
MW494.70 g/mol
LogP3.40
Rot. Bonds14

About ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780797) has the molecular formula C26H42N2O5S and a molecular weight of 494.70 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23780797
Molecular FormulaC26H42N2O5S
Molecular Weight494.70 g/mol
Exact Mass494.28
IUPAC Nameethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(CCCCC)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C26H42N2O5S/c1-5-8-10-16-27(15-6-2)23(31)21-26-14-13-25(4,34-26)20(24(32)33-7-3)19(26)22(30)28(21)17-11-9-12-18-29/h6,19-21,29H,2,5,7-18H2,1,3-4H3/t19-,20+,21?,25-,26?/m0/s1
InChIKeyLSEFIEDLEYZBLL-VVQKTOLMSA-N
XLogP3.40
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867495
pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923608
but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810617
(5S,6S,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754338
hex-5-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979323
(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812110
ethyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894603
ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978555
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841017
ethyl (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894663
but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781610
prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951191

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780797) is ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCCC)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3.
What is the InChIKey of ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is LSEFIEDLEYZBLL-VVQKTOLMSA-N. The full InChI is InChI=1S/C26H42N2O5S/c1-5-8-10-16-27(15-6-2)23(31)21-26-14-13-25(4,34-26)20(24(32)33-7-3)19(26)22(30)28(21)17-11-9-12-18-29/h6,19-21,29H,2,5,7-18H2,1,3-4H3/t19-,20+,21?,25-,26?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 494.70 g/mol, XLogP of 3.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).